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Effects of the Cations Li+, Na+, K+, Mg2+, or Ca2+ on Physicochemical Properties of Xanthan Gum in Aqueous Medium – A view from Computational Molecular Dynamics Calculations

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Abstract

The evaluation of intra- and intermolecular interactions of xanthan gum (XG) in aqueous systems containing salts is essential to understand the effects of such substances on the physicochemical properties of XG dispersions. In this study, XG dispersions with KCl, LiCl, NaCl, MgCl2 and CaCl2 (ionic strength = 150 mmol∙L−1), or without any salt, were prepared. Cations from different chloride salts had no significant influence on the apparent viscosity of the dispersions (p-value < 0.05). However, the presence of cations increased the density of dispersions, except in the case of that containing Li+. Molecular dynamics (MD) simulations were undertaken seeking to gain insights into the interactions underlying such findings. Compared to the control system (without salt), the presence of cations induced an increase in intramolecular interactions of XG, especially through hydrogen bonds (H-bonds) between the main chain and the side chains. When considering the cations' net electric charges, XG side chains interacted more favorably with divalent ones (Mg2+ and Ca2+). When the cations were grouped according to their relative size, XG side chains interacted more favorably with those with smaller radii (Mg2+ and Li+). Hence, the effects of cations on XG conformational features in aqueous media (and the relationships of these features with dispersions' densities) varied not only with their net electric charges, but also with their ionic radii. These findings were all described and discussed in terms of interaction energies, H-bonds formation patterns, as well as different structure descriptors such as XG root-mean-square deviation (RMSD), XG solvent accessible surface area (SASA) and cations' radial distribution function (RDF) around the polysaccharide chain.

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Data Availability

The data that support the findings of this study are available from the corresponding author E. C. Valente, upon reasonable request.

Abbreviations

CGD :

Carboxyl groups in the residue D of XG side chain

CGE :

Carboxyl groups in the residue E of XG side chain

H-bonds:

Hydrogen bonds interactions

K :

Consistency index (Pa∙sn)

MD:

Molecular dynamics

n :

Flow behavior index (dimensionless)

NPT:

Constant number of particles, pressure, and temperature

NVT:

Constant number of particles, volume, and temperature

R2 :

Coefficient of determination

RDF:

Radial distribution function

RMSD:

Root-mean-square deviation

SASA:

Surface area accessible to the solvent

XG:

Xanthan gum

τ:

Shear stress (Pa)

\(\dot{{\varvec{\gamma}}}\) :

Shear rate (s−1)

η100 :

Apparent viscosity at the shear rate \(\dot{\gamma }\) = 100 s−1 (mPa⋅s)

References

  1. N. Jindal, J. Singh Khattar, in Biopolym. Food Des. (Elsevier Inc., 2018), pp. 95–123

  2. H. Habibi, K. Khosravi-Darani, Biocatal. Agric. Biotechnol. 10, 130 (2017)

    Article  CAS  Google Scholar 

  3. A. Mohsin, H. Ni, Y. Luo, Y. Wei, X. Tian, W. Guan, M. Ali, I.M. Khan, S. Niazi, S. ur Rehman, Y. Zhuang, M. Guo, LWT 108, 61 (2019)

    Article  CAS  Google Scholar 

  4. A. Kumar, K.M. Rao, S.S. Han, Carbohydr. Polym. 180, 128 (2018)

    Article  CAS  PubMed  Google Scholar 

  5. P.-E. Jansson, L. Kenne, B. Lindberg, Carbohydr. Res. 45, 275 (1975)

    Article  CAS  PubMed  Google Scholar 

  6. B. Urlacher, O. Noble, in Thick. Gelling Agents Food, A. Imeson (1997), pp. 284–311

  7. C.E. Brunchi, M. Bercea, S. Morariu, M. Dascalu, J. Polym. Res. 23, 1 (2016)

    Article  CAS  Google Scholar 

  8. E. Choppe, F. Puaud, T. Nicolai, L. Benyahia, Carbohydr. Polym. 82, 1228 (2010)

    Article  CAS  Google Scholar 

  9. D. Reinoso, M.J. Martín-Alfonso, P.F. Luckham, F.J. Martínez-Boza, Carbohydr. Polym. 203, 103 (2019)

    Article  CAS  PubMed  Google Scholar 

  10. Z.R.N. Galván, L. de S. Soares, E.A.A. Medeiros, N. de F.F. Soares, A.M. Ramos, J.S. dos R. Coimbra, E.B. de Oliveira, Food Biophys. 13, 186 (2018)

    Article  Google Scholar 

  11. C.E. Brunchi, M. Avadanei, M. Bercea, S. Morariu, J. Mol. Liq. 287, 1 (2019)

    Article  Google Scholar 

  12. S.K.H. Gulrez, S. Al-assaf, Y. Fang, G.O. Phillips, A.P. Gunning, Carbohydr. Polym. 90, 1235 (2012)

    Article  CAS  Google Scholar 

  13. J.E. Martín-Alfonso, A.A. Cuadri, M. Berta, M. Stading, Carbohydr. Polym. 181, 63 (2018)

    Article  PubMed  Google Scholar 

  14. M. Bercea, S. Morariu, J. Mol. Liq. 309, 1 (2020)

    Article  Google Scholar 

  15. S.A. Jones, D.M. Goodall, A.N. Cutler, I.T. Norton, Eur. Biophys. J. 15, 185 (1987)

    Article  CAS  Google Scholar 

  16. A.F. Dário, L.M.A. Hortêncio, M.R. Sierakowski, J.C.Q. Neto, D.F.S. Petri, Carbohydr. Polym. 84, 669 (2011)

    Article  Google Scholar 

  17. S. Howard, L. Kaminski, J. Downs, in SPE - Eur. Form. Damage Conf. Proceedings, EFDC (2015), pp. 1388–1413

  18. M. De Vivo, M. Masetti, G. Bottegoni, A. Cavalli, J. Med. Chem. 59, 4035 (2016)

    Article  PubMed  Google Scholar 

  19. A. Singh, S.K. Vanga, V. Orsat, V. Raghavan, Crit. Rev. Food Sci. Nutr. 58, 2779 (2018)

    Article  CAS  PubMed  Google Scholar 

  20. O.S. Nnyigide, T.O. Nnyigide, K. Hyun, Carbohydr. Polym. 251, 117061 (2021)

    Article  CAS  PubMed  Google Scholar 

  21. M.M. Rodrigo, A.C.F. Ribeiro, G. Moço, A.M.T.D.P.V. Cabral, A.J.M. Valente, M.A. Esteso, P.E. Abreu, J.R.C. Santos, J.M.C. Marques, J. Chem. Thermodyn. 155, 1 (2021)

    Google Scholar 

  22. D. Bakarić, D. Petrov, G.E. Schaumann, Y.K. Mouvenchery, S. Heiler, C. Oostenbrink, Chem. Phys. Lipids 210, 38 (2017)

    Article  PubMed  Google Scholar 

  23. E.E.S. Ong, S.O’Byrne, J.L. Liow, AIP Conf. Proc. 1954, (2018)

  24. R. Moorhouse, M.D. Walkinshaw, S. Arnott, 90 (1977)

  25. L. Pol-Fachin, V.H. Rusu, H. Verli, R.D. Lins, J. Chem. Theory Comput. 8, 4681 (2012)

    Article  CAS  PubMed  Google Scholar 

  26. M.J. Abraham, T. Murtola, R. Schulz, S. Páll, J.C. Smith, B. Hess, E. Lindah, SoftwareX 1–2, 19 (2015)

    Article  Google Scholar 

  27. M.M. Reif, P.H. Hünenberger, J. Chem. Phys. 134, 0 (2011)

    Google Scholar 

  28. C. Oostenbrink, A. Villa, A.E. Mark, W.F.V.A.N. Gunsteren, J. Comput. Chem. 25, 1656–1676 (2004)

    Article  CAS  PubMed  Google Scholar 

  29. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren, J. Hermans, Intermol. Forces 14, 331 (1981)

    Article  CAS  Google Scholar 

  30. G. Bussi, D. Donadio, M. Parrinello, J. Chem. Phys. 126, 1 (2007)

    Article  Google Scholar 

  31. M. Parrinello, A. Rahman, J. Appl. Phys. 52, 7182 (1981)

    Article  CAS  Google Scholar 

  32. Y.M.H. Gonçalves, C. Senac, P.F.J. Fuchs, P.H. Hünenberger, B.A.C. Horta, J. Chem. Theory Comput. 15, 1806 (2019)

    Article  PubMed  Google Scholar 

  33. M.Q. Guo, X. Hu, C. Wang, L. Ai, in Solubility of Polysaccharides (2017), pp. 7–21

  34. L. de S. Soares, R.B. Perim, E.S. de Alvarenga, L. de M. Guimarães, A.V.N. de C. Teixeira, J.S. dos R. Coimbra, E.B. de Oliveira, Int. J. Biol. Macromol. 128, 140 (2019)

    Article  CAS  PubMed  Google Scholar 

Download references

Acknowledgements

The authors are grateful to Brazilian agencies: CAPES, CNPq, FAPEMIG, and FINEP, for the financial support.

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Author notes

  1. Érica Cardoso Valente, Marcelo Depólo Polêto and Thomás Valente de Oliveira contributed equally to this research work.

Authors and Affiliations

  1. Departamento de Tecnologia de Alimentos (DTA), Universidade Federal de Viçosa (UFV), Campus Universitário, Viçosa, MG, 36570-900, Brazil

    Érica Cardoso Valente, Thomás Valente de Oliveira, Lucas de Souza Soares, Jane Sélia dos Reis Coimbra & Eduardo Basílio de Oliveira

  2. Department of Biochemistry, Virginia Tech, Blacksburg, VA, 24061, USA

    Marcelo Depólo Polêto

  3. Departamento de Química (DEQ), Universidade Federal de Viçosa (UFV), Campus Universitário, Viçosa, MG, 36570-900, Brazil

    Ana Paula Guimarães

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  1. Érica Cardoso Valente
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Contributions

Érica Cardoso Valente: Conceptualization, Investigation, Writing – original draft. Marcelo Depólo Polêto: Conceptualization, Methodology, Investigation, Formal analysis, Data curation, Visualization, Supervision, Writing – original draft, Writing – review & editing. Thomás Valente de Oliveira: Conceptualization, Methodology, Investigation, Formal analysis, Data curation, Visualization, Supervision, Writing – original draft, Writing – original draft, Writing – review. Lucas de Souza Soares: Conceptualization, Methodology, Data curation, Supervision, Writing – original draft. Jane Sélia dos Reis Coimbra: Conceptualization, Resources, Visualization, Writing – review & editing. Ana Paula Guimarães: Conceptualization, Methodology, Visualization, Writing – review & editing. Eduardo Basílio de Oliveira: Conceptualization, Methodology, Resources, Funding acquisition, Project administration, Data curation, Visualization, Validation, Supervision, Writing – review & editing.

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Correspondence to Eduardo Basílio de Oliveira.

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Valente, É.C., Polêto, M.D., de Oliveira, T.V. et al. Effects of the Cations Li+, Na+, K+, Mg2+, or Ca2+ on Physicochemical Properties of Xanthan Gum in Aqueous Medium – A view from Computational Molecular Dynamics Calculations. Food Biophysics 18, 32–47 (2023). https://doi.org/10.1007/s11483-022-09773-4

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